methyl 2,2-difluoro-2-phenylsulfanylacetate

C9H8F2O2S — CID 15152844

IUPACmethyl 2,2-difluoro-2-phenylsulfanylacetate
SMILESCOC(=O)C(F)(F)Sc1ccccc1
InChIInChI=1S/C9H8F2O2S/c1-13-8(12)9(10,11)14-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyZFDXMOTVBCYYRE-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.54
Rot. Bonds3

About methyl 2,2-difluoro-2-phenylsulfanylacetate

methyl 2,2-difluoro-2-phenylsulfanylacetate (PubChem CID 15152844) has the molecular formula C9H8F2O2S and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl 2,2-difluoro-2-phenylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-2-phenylsulfanylacetate
PubChem CID15152844
Molecular FormulaC9H8F2O2S
Molecular Weight218.22 g/mol
Exact Mass218.02
IUPAC Namemethyl 2,2-difluoro-2-phenylsulfanylacetate
SMILESCOC(=O)C(F)(F)Sc1ccccc1
InChIInChI=1S/C9H8F2O2S/c1-13-8(12)9(10,11)14-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyZFDXMOTVBCYYRE-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-2-phenylsulfanylacetate?
The IUPAC name of methyl 2,2-difluoro-2-phenylsulfanylacetate (CID 15152844) is methyl 2,2-difluoro-2-phenylsulfanylacetate.
What is the SMILES notation for methyl 2,2-difluoro-2-phenylsulfanylacetate?
The canonical SMILES for methyl 2,2-difluoro-2-phenylsulfanylacetate is COC(=O)C(F)(F)Sc1ccccc1.
What is the InChIKey of methyl 2,2-difluoro-2-phenylsulfanylacetate?
The InChIKey is ZFDXMOTVBCYYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2S/c1-13-8(12)9(10,11)14-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 2,2-difluoro-2-phenylsulfanylacetate?
methyl 2,2-difluoro-2-phenylsulfanylacetate has a molecular weight of 218.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-2-phenylsulfanylacetate is sourced from PubChem (CID 15152844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).